GENERAL INFO

Title: 000216572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -340.231788369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0181 -0.5568 0.0008 5.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6838 -37.2162 -40.9743 0.7319 0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -340.231788229 Eh
Zero-point correction 0.099679 Eh
Thermal correction to Energy 0.105980 Eh
Thermal correction to Enthalpy 0.106924 Eh
Thermal correction to Gibbs Free Energy 0.069340 Eh
Sum of electronic and zero-point Energies -340.132109 Eh
Sum of electronic and thermal Energies -340.125808 Eh
Sum of electronic and thermal Enthalpies -340.124864 Eh
Sum of electronic and thermal Free Energies -340.162448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0190 -0.5488 0.0008 5.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7105 -37.2779 -40.9743 0.4770 0.0013 -0.0001

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